2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C27H46N6O5 — CID 18306924

About 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18306924) has the molecular formula C27H46N6O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18306924
• Molecular Formula: C27H46N6O5
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.35
• IUPAC Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C27H46N6O5/c1-18(2)16-23(27(37)38)33-26(36)22(17-19-10-4-3-5-11-19)32-25(35)21(13-7-9-15-29)31-24(34)20(30)12-6-8-14-28/h3-5,10-11,18,20-23H,6-9,12-17,28-30H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)
• InChIKey: MIBMOBUBVGOGDJ-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 202.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 18306924) is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is MIBMOBUBVGOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N6O5/c1-18(2)16-23(27(37)38)33-26(36)22(17-19-10-4-3-5-11-19)32-25(35)21(13-7-9-15-29)31-24(34)20(30)12-6-8-14-28/h3-5,10-11,18,20-23H,6-9,12-17,28-30H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38).

What are the key properties of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 534.70 g/mol, XLogP of 0.40, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18306924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).